5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

C13H17NO4S — CID 60824418

IUPAC5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C#CCO)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C13H17NO4S/c1-10(2)14-19(16,17)13-9-11(5-4-8-15)6-7-12(13)18-3/h6-7,9-10,14-15H,8H2,1-3H3
InChIKeyVNPLAEYGYVRGLO-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.73
Rot. Bonds4

About 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (PubChem CID 60824418) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
PubChem CID60824418
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(C#CCO)cc1S(=O)(=O)NC(C)C
InChIInChI=1S/C13H17NO4S/c1-10(2)14-19(16,17)13-9-11(5-4-8-15)6-7-12(13)18-3/h6-7,9-10,14-15H,8H2,1-3H3
InChIKeyVNPLAEYGYVRGLO-UHFFFAOYSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-pentan-3-ylbenzenesulfonamide
CID 60822877
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-propan-2-ylbenzenesulfonamide
CID 116528902
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 60824267
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-(3-methoxypropyl)benzenesulfonamide
CID 60846325
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 60844937
5-(3-aminoprop-1-ynyl)-2-methoxy-N-methylbenzenesulfonamide
CID 54926911
4-methoxy-3-(propan-2-ylsulfamoyl)-N-prop-2-ynylbenzamide
CID 39736994
methyl 2-[[2-chloro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]propanoate
CID 61497994
N-(2,2-difluoroethyl)-5-(4-hydroxybut-1-ynyl)-2-methoxybenzenesulfonamide
CID 115408389
3-[4-methoxy-3-(methylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114811863
2-(3-hydroxyprop-1-ynyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 60824572
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104764981

Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide (CID 60824418) is 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is COc1ccc(C#CCO)cc1S(=O)(=O)NC(C)C.
What is the InChIKey of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
The InChIKey is VNPLAEYGYVRGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-10(2)14-19(16,17)13-9-11(5-4-8-15)6-7-12(13)18-3/h6-7,9-10,14-15H,8H2,1-3H3.
What are the key properties of 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide?
5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide has a molecular weight of 283.35 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-ynyl)-2-methoxy-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 60824418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).